Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, isobutyl methyl ester

InChI

InChI=1S/C13H22O4/c1-9(2)8-17-13(15)11-7-5-4-6-10(11)12(14)16-3/h9-11H,4-8H2,1-3H3

InChI Key

BTHYGKGSTPCTCD-UHFFFAOYSA-N

Formula

C13H22O4

SMILES

COC(=O)C1CCCCC1C(=O)OCC(C)C

Molecular Weight¹

242.32

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5795		Relay (1.0) Calculated Property
ΔfH°gas	-877.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.38	kJ/mol	Joback Calculated Property
ΔvapH°	75.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.75	eV	Relay (1.0) Calculated Property
log10WS	-3.00		Relay (1.0) Calculated Property
logPoct/wat	2.165		Crippen Calculated Property
McVol	198.050	ml/mol	McGowan Calculated Property
Pc	2077.43	kPa	Joback Calculated Property
Inp	[1627.00; 1627.00]
Inp	1627.00		NIST
Inp	1627.00		NIST
Tboil	546.54	K	Relay (1.0) Calculated Property
Tc	749.36	K	Relay (1.0) Calculated Property
Tfus	299.37	K	Relay (1.0) Calculated Property
Vc	0.709	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[563.65; 657.80]	J/mol×K	[663.86; 869.51]
Cp,gas	563.65	J/mol×K	663.86	Joback Calculated Property
Cp,gas	582.05	J/mol×K	698.13	Joback Calculated Property
Cp,gas	599.36	J/mol×K	732.41	Joback Calculated Property
Cp,gas	615.59	J/mol×K	766.68	Joback Calculated Property
Cp,gas	630.75	J/mol×K	800.96	Joback Calculated Property
Cp,gas	644.82	J/mol×K	835.23	Joback Calculated Property
Cp,gas	657.80	J/mol×K	869.51	Joback Calculated Property
η	[0.0001584; 0.0022079]	Pa×s	[368.73; 663.86]
η	0.0022079	Pa×s	368.73	Joback Calculated Property
η	0.0010990	Pa×s	417.92	Joback Calculated Property
η	0.0006337	Pa×s	467.11	Joback Calculated Property
η	0.0004058	Pa×s	516.29	Joback Calculated Property
η	0.0002808	Pa×s	565.48	Joback Calculated Property
η	0.0002061	Pa×s	614.67	Joback Calculated Property
η	0.0001584	Pa×s	663.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, isobutyl methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.